(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one

C32H38O8 — CID 134883106

IUPAC(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(C(=O)C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2COC(C)(C)O2)cc(OC)c1OC
InChIInChI=1S/C32H38O8/c1-32(2)39-21-29(40-32)31(38-20-23-14-10-7-11-15-23)28(37-19-22-12-8-6-9-13-22)18-25(33)24-16-26(34-3)30(36-5)27(17-24)35-4/h6-17,28-29,31H,18-21H2,1-5H3/t28-,29-,31+/m1/s1
InChIKeyRJNVBYHWYIGJPI-XQKNLLDYSA-N
MW550.65 g/mol
LogP5.61
Rot. Bonds14

About (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one

(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one (PubChem CID 134883106) has the molecular formula C32H38O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one
PubChem CID134883106
Molecular FormulaC32H38O8
Molecular Weight550.65 g/mol
Exact Mass550.26
IUPAC Name(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(C(=O)C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2COC(C)(C)O2)cc(OC)c1OC
InChIInChI=1S/C32H38O8/c1-32(2)39-21-29(40-32)31(38-20-23-14-10-7-11-15-23)28(37-19-22-12-8-6-9-13-22)18-25(33)24-16-26(34-3)30(36-5)27(17-24)35-4/h6-17,28-29,31H,18-21H2,1-5H3/t28-,29-,31+/m1/s1
InChIKeyRJNVBYHWYIGJPI-XQKNLLDYSA-N
XLogP5.61
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The IUPAC name of (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one (CID 134883106) is (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The canonical SMILES for (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one is COc1cc(C(=O)C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2COC(C)(C)O2)cc(OC)c1OC.
What is the InChIKey of (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The InChIKey is RJNVBYHWYIGJPI-XQKNLLDYSA-N. The full InChI is InChI=1S/C32H38O8/c1-32(2)39-21-29(40-32)31(38-20-23-14-10-7-11-15-23)28(37-19-22-12-8-6-9-13-22)18-25(33)24-16-26(34-3)30(36-5)27(17-24)35-4/h6-17,28-29,31H,18-21H2,1-5H3/t28-,29-,31+/m1/s1.
What are the key properties of (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one?
(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one has a molecular weight of 550.65 g/mol, XLogP of 5.61, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 134883106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).